CID 6433475

3-nitro-3-heptene

Structural Information

Molecular Formula
C7H13NO2
SMILES
CCC/C=C(/CC)\[N+](=O)[O-]
InChI
InChI=1S/C7H13NO2/c1-3-5-6-7(4-2)8(9)10/h6H,3-5H2,1-2H3/b7-6-
InChIKey
GWDKXPLSCZJVHP-SREVYHEPSA-N
Compound name
(Z)-3-nitrohept-3-ene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

143.09464 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.101916 132.2
[M+Na]+ 166.083858 138.6
[M-H]- 142.087364 132.6
[M+NH4]+ 161.128463 153.2
[M+K]+ 182.057798 134.2
[M+H-H2O]+ 126.091900 132.4
[M+HCOO]- 188.092841 156.4
[M+CH3COO]- 202.108491 170.5
[M+Na-2H]- 164.069306 138.1
[M]+ 143.09409142 131.5
[M]- 143.09518858 131.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.